scholarly journals Model Pseudopotentials and Dynamical Properties of Simple Metals

1975 ◽  
Vol 28 (4) ◽  
pp. 403 ◽  
Author(s):  
SK Srivastava
Keyword(s):  
Constant Volume ◽  
Dynamical Model ◽  
Thermal Resistivity ◽  
Dynamical Structure ◽  
Structure Factors ◽  
Dynamical Properties ◽  
Experimental Values

The pseudopotential investigation of the dynamical properties of simple metals is discussed, and various model pseudopotentials are used to determine the thermal resistivity as a function of temperature at constant volume for the b.c.c. metals Li, Na, K, Rb, and Cs and the f.c.c. metals Cu, Ag, and Au. Krebs's (1965) lattice dynamical model is used to supply dynamical structure factors. The resulting theoretical thermal esistivities are compared with available experimental values.

scholarly journals Structure and Dynamics of Zr4+ in Aqueous Solution: An Ab Initio QM/MM Molecular Dynamics Study

2015 ◽  
Vol 15 (2) ◽  
pp. 155-162 ◽  
Author(s):  
Suwardi Suwardi ◽  
Harno Dwi Pranowo ◽  
Ria Armunanto
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Distribution Function ◽  
Pair Potential ◽  
Structural Data ◽  
Angular Distribution Function ◽  
Dilute Aqueous Solution ◽  
Dynamical Properties ◽  
Experimental Values ◽  
Three Body

A QM/MM molecular dynamics (MD) simulation has been carried out using three-body corrected pair potential to investigate the structural and dynamical properties of Zr4+ in dilute aqueous solution. Structural data in the form of radial distribution function, coordination number distribution, and angular distribution function were obtained. The results indicate eight water molecules coordinate to zirconium ion and have two angles of O-Zr4+-O, i.e. 72.0° and 140.0° with a Zr4+-O distance of 2.34 Å. According to these results, the hydration structure of Zr4+ ion in water was more or less well-defined square antiprismatic geometry. The dynamical properties have been characterized by the ligand’s mean residence time (MRT) and Zr4+-O stretching frequencies. The inclusion of the three-body correction was important for the description of the hydrated Zr4+ ion, and the results indicated in good agreement with experimental values.

scholarly journals Stellar dynamics of galactic nuclei with TIGER

1995 ◽  
Vol 149 ◽  
pp. 282-287 ◽  
Author(s):  
Eric Emsellem ◽  
Roland Bacon ◽  
Guy Monnet
Keyword(s):  
Black Holes ◽  
Galactic Nuclei ◽  
Stellar Dynamics ◽  
Dynamical Structure ◽  
M 31 ◽  
Dynamical Properties ◽  
Integral Field Spectrograph ◽  
Integral Field ◽  
Observational Program

AbstractWe conducted an observational program using the TIGER integral field spectrograph to study the dynamical structure of nearby galactic nuclei. We already obtained new original results on three of the best ”Black Holes Candidates”: M 32, M 31 and M 104. Their nuclei exhibit complex morphologies and unusual dynamical properties such as: asymmetries, anisotropy, triaxiality which would have been impossible to detect with a ”classical“ spectrograph.

Accurate dynamical structure factors fromab initiolattice dynamics: The case of crystalline silicon

2012 ◽  
Vol 34 (5) ◽  
pp. 346-354 ◽  
Author(s):  
Alessandro Erba ◽  
Matteo Ferrabone ◽  
Roberto Orlando ◽  
Roberto Dovesi
Keyword(s):  
Crystalline Silicon ◽  
Dynamical Structure ◽  
Structure Factors

LOW TEMPERATURE RESISTIVITY OF THE TRANSITION ELEMENTS: RUTHENIUM AND OSMIUM

1958 ◽  
Vol 36 (7) ◽  
pp. 875-883 ◽  
Author(s):  
G. K. White ◽  
S. B. Woods
Keyword(s):  
Electrical Resistance ◽  
Room Temperature ◽  
Inert Gas ◽  
Thermal Resistivity ◽  
Transition Elements ◽  
Arc Melting ◽  
Regular Shape ◽  
Gas Atmosphere ◽  
Experimental Values ◽  
Temperature Resistivity

Experimental values are reported for the electrical resistivity of ruthenium and osmium from 2 to 300 °K and for the thermal resistivity from 2 to 140° K. The samples were produced by arc-melting pressed pellets of metallic powder in an inert gas atmosphere. Two osmium samples and one ruthenium sample showed a satisfactorily low residual electrical resistance. By grinding these rods to a regular shape, absolute values of resistivity were obtained and the impurity and thermal components of resistivity derived; at room temperature (295 °K) we deduce that for ideally pure Os, [Formula: see text] and for ideally pure ruthenium [Formula: see text]. The temperature dependence of the resistivity was markedly different for another ruthenium sample but it seems likely that this was not representative of pure h.c.p. ruthenium.

Dynamical structure factors in binary liquids. II. Liquid Na-K alloy

1977 ◽  
Vol 10 (21) ◽  
pp. 4191-4196
Author(s):  
K N Swamy ◽  
P K Kahol ◽  
D K Chaturvedi ◽  
K N Pathak
Keyword(s):  
Dynamical Structure ◽  
Binary Liquids ◽  
Structure Factors
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